Density Functional Calculation for Li2CuSn as an Electrode Material for Rechargeable Batteries

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F09%3A00010012" target="_blank" >RIV/60076658:12640/09:00010012 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Density Functional Calculation for Li2CuSn as an Electrode Material for Rechargeable Batteries

Popis výsledku v původním jazyce

The all electron full potential linearized augmented plane wave method has been used for all ab initio theoretical study of the band Structure, density of states and electron charge density, and the spectral features of the linear and nonlinear optical susceptibilities for the host CuSn and Li2CuSn compounds. We have calculated the density of states at Fermi energy and the electronic specific heat coefficient (gamma). The total charge densities in the (100) and (110) planes were calculated. We noticed that inserting Li into CuSn leads to give two structures in the spectral features of the linear optical Susceptibilities while the host compound gives only one structure. Insertion of Li into CuSn leads to breaking the symmetry resulting in noncentrosymmetric material. We have calculated the complex second-order nonlinear optical Susceptibility tensor for the intercalated Compound.

Název v anglickém jazyce

Density Functional Calculation for Li2CuSn as an Electrode Material for Rechargeable Batteries

Popis výsledku anglicky

The all electron full potential linearized augmented plane wave method has been used for all ab initio theoretical study of the band Structure, density of states and electron charge density, and the spectral features of the linear and nonlinear optical susceptibilities for the host CuSn and Li2CuSn compounds. We have calculated the density of states at Fermi energy and the electronic specific heat coefficient (gamma). The total charge densities in the (100) and (110) planes were calculated. We noticed that inserting Li into CuSn leads to give two structures in the spectral features of the linear optical Susceptibilities while the host compound gives only one structure. Insertion of Li into CuSn leads to breaking the symmetry resulting in noncentrosymmetric material. We have calculated the complex second-order nonlinear optical Susceptibility tensor for the intercalated Compound.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BO - Biofyzika

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2009

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry B

ISSN

1520-6106

e-ISSN

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Svazek periodika

113

Číslo periodika v rámci svazku

40

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

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Kód UT WoS článku

000270363500012

EID výsledku v databázi Scopus

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